3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C30H26F3N5O2 — CID 21097092

IUPAC3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCc1c(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC)ccc3C)cn2)cnn1-c1ccccc1
InChIInChI=1S/C30H26F3N5O2/c1-4-26-23(16-35-38(26)22-8-6-5-7-9-22)25-17-37(18-34-25)27-14-20(11-10-19(27)2)29(39)36-24-15-21(30(31,32)33)12-13-28(24)40-3/h5-18H,4H2,1-3H3,(H,36,39)
InChIKeySCEBGJJULCDUAG-UHFFFAOYSA-N
MW545.57 g/mol
LogP6.88
Rot. Bonds7

About 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 21097092) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID21097092
Molecular FormulaC30H26F3N5O2
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC Name3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCc1c(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC)ccc3C)cn2)cnn1-c1ccccc1
InChIInChI=1S/C30H26F3N5O2/c1-4-26-23(16-35-38(26)22-8-6-5-7-9-22)25-17-37(18-34-25)27-14-20(11-10-19(27)2)29(39)36-24-15-21(30(31,32)33)12-13-28(24)40-3/h5-18H,4H2,1-3H3,(H,36,39)
InChIKeySCEBGJJULCDUAG-UHFFFAOYSA-N
XLogP6.88
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 21097092) is 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CCc1c(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC)ccc3C)cn2)cnn1-c1ccccc1.
What is the InChIKey of 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is SCEBGJJULCDUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-4-26-23(16-35-38(26)22-8-6-5-7-9-22)25-17-37(18-34-25)27-14-20(11-10-19(27)2)29(39)36-24-15-21(30(31,32)33)12-13-28(24)40-3/h5-18H,4H2,1-3H3,(H,36,39).
What are the key properties of 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 545.57 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 21097092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).